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PUBCHEM-ZINC02762765

 MMsINC code: MMs02919015
Type: Neutral
Formula: C18H16FN3O
SMILES:   Fc1ccc(cc1)Cn1nc(NC(=O)Cc2ccccc2)cc1
InChI:   InChI=1/C18H16FN3O/c19-16-8-6-15(7-9-16)13-22-11-10-17(21-22)20-18(23)12-14-4-2-1-3-5-14/h1-11H,12-13H2,(H,20,21,23)

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Potential Energy
Epot(MMFF94)=63.8047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.344 g/mol  logS: -4.12053  SlogP: 3.51807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0731462  Sterimol/B1: 3.13862  Sterimol/B2: 4.41738  Sterimol/B3: 4.4354
  Sterimol/B4: 4.45496  Sterimol/L: 17.3065 
 
 Surface and Volume Properties
  Accessible surface: 579.474  Positive charged surface: 331.005  Negative charged surface: 248.468  Volume: 296.125
  Hydrophobic surface: 489.575  Hydrophilic surface: 89.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.